famoxadone_CONF14_water

Title:	famoxadone_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/231975
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H18N2O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
famoxadone_CONF14_water
O	2.474109	-2.260724	0.700389
O	1.732197	-0.820544	-2.388758
O	4.006499	-0.859263	1.541724
O	-3.666741	-0.881025	1.144867
N	3.030023	-0.512490	-0.517686
N	3.595964	0.681056	-0.840299
C	1.590443	-2.297009	-0.433243
C	0.177529	-1.969802	0.012977
C	2.093231	-1.144698	-1.290735
C	1.727537	-3.636720	-1.126237
C	3.243295	-1.177918	0.678290
C	-0.117350	-1.636051	1.329051
C	-0.848289	-1.952653	-0.930976
C	-1.404498	-1.267010	1.693277
C	-2.134087	-1.587366	-0.576248
C	-2.405610	-1.231401	0.739118
C	3.065624	1.824895	-0.222248
C	3.859731	2.968161	-0.149062
C	1.756049	1.866309	0.249041
C	-4.368144	0.043779	0.409914
C	3.342628	4.139349	0.379862
C	1.252271	3.047184	0.777094
C	2.034523	4.190246	0.845161
C	-5.743326	-0.123973	0.331488
C	-3.749678	1.134281	-0.189919
C	-6.505793	0.810900	-0.354279
C	-4.524763	2.054129	-0.881744
C	-5.901717	1.899263	-0.968933
H	1.114002	-3.662818	-2.024323
H	1.395676	-4.434689	-0.463682
H	2.761924	-3.820202	-1.415947
H	0.643522	-1.643394	2.096553
H	-0.656568	-2.219927	-1.961697
H	4.606365	0.633825	-0.881517
H	-1.621001	-1.001476	2.719879
H	-2.914591	-1.579840	-1.326330
H	4.881645	2.938797	-0.508061
H	1.109785	0.998806	0.208692
H	3.972176	5.018124	0.430011
H	0.230392	3.064895	1.133269
H	1.632331	5.106719	1.255199
H	-6.212073	-0.977276	0.804804
H	-2.678710	1.277470	-0.119832
H	-7.578119	0.678733	-0.413664
H	-4.043089	2.902790	-1.349403
H	-6.498372	2.622420	-1.508473

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.437812
O1	C11	1.328384
O2	C9	1.200448
O3	C11	1.195634
O4	C20	1.373821
O4	C16	1.370346
N5	C11	1.385149
N5	C9	1.369259
N5	N6	1.359750
N6	C17	1.404142
N6	H34	1.012344
C7	C9	1.521811
C7	C8	1.517400
C7	C10	1.514550
C8	C13	1.394146
C8	C12	1.389386
C10	H31	1.089750
C10	H30	1.088974
C10	H29	1.087964
C12	C14	1.387661
C12	H32	1.080759
C13	C15	1.382947
C13	H33	1.081933
C14	C16	1.383442
C14	H35	1.082263
C15	C16	1.389469
C15	H36	1.082528
C17	C18	1.393922
C17	C19	1.392413
C18	C21	1.385221
C18	H37	1.083536
C19	C22	1.388200
C19	H38	1.082519
C20	C25	1.389782
C20	C24	1.387594
C21	C23	1.389328
C21	H39	1.082170
C22	C23	1.386774
C22	H40	1.082317
C23	H41	1.081579
C24	C26	1.387667
C24	H42	1.082533
C25	C27	1.387623
C25	H43	1.082769
C26	C28	1.388251
C26	H44	1.082071
C27	C28	1.388376
C27	H45	1.082100
C28	H46	1.081692

Solvation input


CPCM Dielectric	-0.04573242Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1259.70607894	Eh
Nuclear Repulsion	2507.44536260	Eh
Electronic Energy	-3767.15144154	Eh
One Electron Energy	-6696.49156664	Eh
Two Electron Energy	2929.34012510	Eh
Potential Energy	-2514.10855064	Eh
Kinetic Energy	1254.40247170	Eh
Virial Ratio	2.00422799
Dispersion correction	-0.024248077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.81269	8.48059	-0.33211
y	5.34610	-5.62680	-0.28071
z	-2.99672	2.29127	-0.70546
μ [Debye]			2.10641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1259.70607894	Eh
CPCM Dielectric	-0.04573242	Eh
Nuclear Repulsion	2507.4453626	Eh
Dispersion correction	-0.024248077	Eh

Report data

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